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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CBS-Q
 hartrees
Energy at 0K-380.692428
Energy at 298.15K-380.688376
HF Energy-380.286960
Nuclear repulsion energy48.963907
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CBS-Q
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3407 3407 1.41      
2 A' 3315 3315 8.36      
3 A' 2558 2558 178.97      
4 A' 1601 1601 0.51      
5 A' 1137 1137 44.45      
6 A' 1093 1093 1.48      
7 A' 809 809 1.41      
8 A" 1029 1029 57.18      
9 A" 948 948 26.35      

Unscaled Zero Point Vibrational Energy (zpe) 7947.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7947.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CBS-Q
ABC
4.62258 0.54224 0.48531

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.062 0.000
P2 0.056 -0.590 0.000
H3 -0.827 1.682 0.000
H4 0.995 1.595 0.000
H5 -1.336 -0.808 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.65191.07841.07962.3314
P21.65192.43702.37771.4091
H31.07842.43701.82382.5415
H41.07962.37771.82383.3477
H52.33141.40912.54153.3477

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 98.913 P2 C1 H3 125.074
P2 C1 H4 119.551 H3 C1 H4 115.375
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability